Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

Tay Rong Chang; Horng Tay Jeng; Chen Shiung Hsue

doi:10.1016/j.cpc.2010.08.016

Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca₃Co₂O₆

Tay Rong Chang
, Horng Tay Jeng
, Chen Shiung Hsue

物理學系

研究成果: Article › 同行評審

3 引文斯高帕斯（Scopus）

摘要

The electronic structures of quasi-one-dimensional ferrimagnetic Ca ₃Co₂O₆ are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (GGA+U) scheme. GGA+U calculations reveal that the interchain ferrimagnetic Ca₃Co₂O₆ is a Mott-Hubbard insulator rather than a metal given from GGA. In addition, we found an on-site U induced 3z2-r2 orbital ordering on Co_pri sublattice which drives the intrachain ferromagnetic coupling along c-axis. Our findings suggest that strong electron-electron correlation plays an important role in Ca₃Co ₂O₆.

原文	English
頁（從 - 到）	93-95
頁數	3
期刊	Computer Physics Communications
卷	182
發行號	1
DOIs	https://doi.org/10.1016/j.cpc.2010.08.016
出版狀態	Published - 2011 1月

All Science Journal Classification (ASJC) codes

硬體和架構
一般物理與天文學

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10.1016/j.cpc.2010.08.016

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title = "Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6",

abstract = "The electronic structures of quasi-one-dimensional ferrimagnetic Ca 3Co2O6 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (GGA+U) scheme. GGA+U calculations reveal that the interchain ferrimagnetic Ca3Co2O6 is a Mott-Hubbard insulator rather than a metal given from GGA. In addition, we found an on-site U induced 3z2-r2 orbital ordering on Copri sublattice which drives the intrachain ferromagnetic coupling along c-axis. Our findings suggest that strong electron-electron correlation plays an important role in Ca3Co 2O6.",

author = "Chang, \{Tay Rong\} and Jeng, \{Horng Tay\} and Hsue, \{Chen Shiung\}",

note = "Funding Information: This work was supported by the National Science Council of Taiwan and Academia Sinica . ",

year = "2011",

month = jan,

doi = "10.1016/j.cpc.2010.08.016",

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T1 - Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

AU - Chang, Tay Rong

AU - Jeng, Horng Tay

AU - Hsue, Chen Shiung

N1 - Funding Information: This work was supported by the National Science Council of Taiwan and Academia Sinica .

PY - 2011/1

Y1 - 2011/1

N2 - The electronic structures of quasi-one-dimensional ferrimagnetic Ca 3Co2O6 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (GGA+U) scheme. GGA+U calculations reveal that the interchain ferrimagnetic Ca3Co2O6 is a Mott-Hubbard insulator rather than a metal given from GGA. In addition, we found an on-site U induced 3z2-r2 orbital ordering on Copri sublattice which drives the intrachain ferromagnetic coupling along c-axis. Our findings suggest that strong electron-electron correlation plays an important role in Ca3Co 2O6.

AB - The electronic structures of quasi-one-dimensional ferrimagnetic Ca 3Co2O6 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (GGA+U) scheme. GGA+U calculations reveal that the interchain ferrimagnetic Ca3Co2O6 is a Mott-Hubbard insulator rather than a metal given from GGA. In addition, we found an on-site U induced 3z2-r2 orbital ordering on Copri sublattice which drives the intrachain ferromagnetic coupling along c-axis. Our findings suggest that strong electron-electron correlation plays an important role in Ca3Co 2O6.

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DO - 10.1016/j.cpc.2010.08.016

M3 - Article

AN - SCOPUS:78149357739

SN - 0010-4655

VL - 182

SP - 93

EP - 95

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1

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Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

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Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca₃Co₂O₆